5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H21NO3S — CID 18880890

IUPAC5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1ccc(SC)cc1
InChIInChI=1S/C23H21NO3S/c1-5-10-24-19(15-6-8-16(28-4)9-7-15)18-20(25)17-12-13(2)11-14(3)21(17)27-22(18)23(24)26/h5-9,11-12,19H,1,10H2,2-4H3
InChIKeyWFRGOUKEHDHZOE-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.86
Rot. Bonds4

About 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880890) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18880890
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1ccc(SC)cc1
InChIInChI=1S/C23H21NO3S/c1-5-10-24-19(15-6-8-16(28-4)9-7-15)18-20(25)17-12-13(2)11-14(3)21(17)27-22(18)23(24)26/h5-9,11-12,19H,1,10H2,2-4H3
InChIKeyWFRGOUKEHDHZOE-UHFFFAOYSA-N
XLogP4.86
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyl)-5,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880642
2-(3-methoxypropyl)-5,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880689
5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881310
6,7-dimethyl-1-(4-methylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23471707
1-(4-bromophenyl)-5,7-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880992
1-(4-ethylphenyl)-5,7-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880999
2-butyl-1-(4-chlorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880742
(1R)-1-(4-methylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7735686
1-(4-chlorophenyl)-6,7-dimethyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23471714
2-(2-methoxyethyl)-1-(4-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880621
6,7-dimethyl-1-(4-propan-2-ylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23471708
(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638926

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880890) is 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1ccc(SC)cc1.
What is the InChIKey of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WFRGOUKEHDHZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-5-10-24-19(15-6-8-16(28-4)9-7-15)18-20(25)17-12-13(2)11-14(3)21(17)27-22(18)23(24)26/h5-9,11-12,19H,1,10H2,2-4H3.
What are the key properties of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 391.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).